LAMMPS (10 Feb 2021)
  using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for simple weak electrolyte

units           lj
atom_style      charge
neighbor        3.0 bin
read_data       data.chreg-acid
Reading data file ...
  orthogonal box = (-25.000000 -25.000000 -25.000000) to (25.000000 25.000000 25.000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  219 atoms
  read_data CPU = 0.003 seconds

variable        cut_long equal 12.5
variable        nevery equal 100
variable        nmc equal 100
variable        pH equal 7.0
variable        pKa equal 6.0
variable        pIm equal 3.0
variable        pIp equal 3.0

variable        cut_lj equal 2^(1.0/6.0)
variable        lunit_nm equal 0.72 # in the units of nm
velocity        all create 1.0 8008 loop geom

pair_style      lj/cut/coul/long ${cut_lj} ${cut_long}
pair_style      lj/cut/coul/long 1.12246204830937 ${cut_long}
pair_style      lj/cut/coul/long 1.12246204830937 12.5
pair_coeff      * *  1.0 1.0
kspace_style    ewald 1.0e-3
pair_modify     shift yes

#########  VERLET INTEGRATION WITH LANGEVIN THERMOSTAT  ###########
fix             fnve all nve
compute         dtemp all temp
compute_modify  dtemp dynamic yes
fix             fT all langevin 1.0 1.0 1.0 123
fix_modify      fT temp dtemp

fix chareg      all charge/regulation 2 3 acid_type 1 pH ${pH} pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa ${pKa} pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp ${pIp} pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm ${pIm} lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm ${lunit_nm} nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery ${nevery} nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc ${nmc} seed 2345 tempfixid fT
fix chareg      all charge/regulation 2 3 acid_type 1 pH 7 pKa 6 pIp 3 pIm 3 lunit_nm 0.72 nevery 100 nmc 100 seed 2345 tempfixid fT
thermo          100
thermo_style custom step pe c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8]
timestep        0.005
run             2000
Ewald initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.14221027
  estimated absolute RMS force accuracy = 0.0010128126
  estimated relative force accuracy = 0.0010128126
  KSpace vectors: actual max1d max3d = 257 5 665
                  kxmax kymax kzmax  = 5 5 5
0 atoms in group FixChargeRegulation:exclusion_group:chareg
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 15.5
  ghost atom cutoff = 15.5
  binsize = 7.75, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.91 | 11.91 | 11.91 Mbytes
Step PotEng c_dtemp f_chareg[1] f_chareg[2] f_chareg[3] f_chareg[4] f_chareg[5] f_chareg[6] f_chareg[7] f_chareg[8] 
       0 -0.049662059            1            0            0            1           99            0            0          109           10 
     100 -0.053672881   0.99159291          100           71           16           84            0            0           92            8 
     200 -0.053383027   0.90935145          200          156           26           74            0            0           85           11 
     300 -0.040471335   0.97937429          300          240           21           79            0            0           87            8 
     400 -0.036188123    1.0837424          400          319           14           86            0            0           92            6 
     500 -0.057294925    1.0507526          500          407           10           90            0            0           98            8 
     600 -0.056009748    1.0669354          600          487           15           85            0            0           92            7 
     700 -0.069686562   0.99202496          700          567           14           86            0            0           96           10 
     800 -0.054695624    1.0592933          800          647           25           75            0            0           82            7 
     900 -0.058693653   0.97870458          900          728           27           73            0            0           83           10 
    1000 -0.062352957    1.0008923         1000          805           24           76            0            0           84            8 
    1100 -0.065011926   0.91691048         1100          886           22           78            0            0           87            9 
    1200 -0.080463686   0.98879304         1200          963           23           77            0            0           88           11 
    1300 -0.062146141    1.0566033         1300         1047           21           79            0            0           88            9 
    1400 -0.046980246    1.0847512         1400         1129           17           83            0            0           94           11 
    1500 -0.042935292    1.0075805         1500         1203           24           76            0            0           86           10 
    1600 -0.056075891   0.94173489         1600         1277           23           77            0            0           90           13 
    1700 -0.042279161    1.1126317         1700         1355           28           72            0            0           82           10 
    1800 -0.036842528    1.0255327         1800         1436           24           76            0            0           83            7 
    1900 -0.038816022   0.93883373         1900         1511           23           77            0            0           86            9 
    2000 -0.047008287   0.98904085         2000         1592           26           74            0            0           81            7 
Loop time of 11.6365 on 1 procs for 2000 steps with 188 atoms

Performance: 74249.079 tau/day, 171.873 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.24337    | 0.24337    | 0.24337    |   0.0 |  2.09
Kspace  | 4.6009     | 4.6009     | 4.6009     |   0.0 | 39.54
Neigh   | 0.023451   | 0.023451   | 0.023451   |   0.0 |  0.20
Comm    | 0.027729   | 0.027729   | 0.027729   |   0.0 |  0.24
Output  | 0.0007813  | 0.0007813  | 0.0007813  |   0.0 |  0.01
Modify  | 6.7345     | 6.7345     | 6.7345     |   0.0 | 57.87
Other   |            | 0.005713   |            |       |  0.05

Nlocal:        188.000 ave         188 max         188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        597.000 ave         597 max         597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        2196.00 ave        2196 max        2196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2196
Ave neighs/atom = 11.680851
Neighbor list builds = 2059
Dangerous builds = 0
Total wall time: 0:00:11
